1,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 358739
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1nn(c(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17-14-20(22-24(17)3)21(26)25(13-11-18-8-5-4-6-9-18)16-19-10-7-12-23(2)15-19/h4-6,8-9,14,19H,7,10-13,15-16H2,1-3H3
• InChIKey: WRTSVFYPOAQVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22502972
• LogD (pH = 7.4): 1.468571
• Log P: 2.826608
• 摩尔折射率: 118.1488 cm^3
• 极化性: 40.47116 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6